N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide

C33H52ClN5O — CID 23380002

IUPACN-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
SMILESCCCCCCCCCC(CCCCCCC)CC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C33H52ClN5O/c1-6-8-10-12-13-15-17-19-25(18-16-14-11-9-7-2)24-28(40)35-27-22-20-26(21-23-27)31-36-32-29(34)30(33(3,4)5)37-39(32)38-31/h20-23,25,37H,6-19,24H2,1-5H3,(H,35,40)
InChIKeyXTNZCXGCSABQGI-UHFFFAOYSA-N
MW570.27 g/mol
LogP10.12
Rot. Bonds18

About N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide

N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide (PubChem CID 23380002) has the molecular formula C33H52ClN5O and a molecular weight of 570.27 g/mol. Its IUPAC name is N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide.

Molecular Properties

Compound NameN-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
PubChem CID23380002
Molecular FormulaC33H52ClN5O
Molecular Weight570.27 g/mol
Exact Mass569.39
IUPAC NameN-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
SMILESCCCCCCCCCC(CCCCCCC)CC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C33H52ClN5O/c1-6-8-10-12-13-15-17-19-25(18-16-14-11-9-7-2)24-28(40)35-27-22-20-26(21-23-27)31-36-32-29(34)30(33(3,4)5)37-39(32)38-31/h20-23,25,37H,6-19,24H2,1-5H3,(H,35,40)
InChIKeyXTNZCXGCSABQGI-UHFFFAOYSA-N
XLogP10.12
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.27
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411
6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 58819723
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
CID 71205009
1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
CID 71205049
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573
hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
CID 58819710
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide?
The IUPAC name of N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide (CID 23380002) is N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide.
What is the SMILES notation for N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide?
The canonical SMILES for N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide is CCCCCCCCCC(CCCCCCC)CC(=O)Nc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide?
The InChIKey is XTNZCXGCSABQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClN5O/c1-6-8-10-12-13-15-17-19-25(18-16-14-11-9-7-2)24-28(40)35-27-22-20-26(21-23-27)31-36-32-29(34)30(33(3,4)5)37-39(32)38-31/h20-23,25,37H,6-19,24H2,1-5H3,(H,35,40).
What are the key properties of N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide?
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide has a molecular weight of 570.27 g/mol, XLogP of 10.12, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide is sourced from PubChem (CID 23380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).